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[matthieu verstraete <matthieu.jean.verstraete@gmail.com>]

you have no default kptopt it looks like. Check the phonon runs to see
which kptopt was actually used. Probably need kptopt 3 for the
non-gamma q-points.

Matthieu

On Tue, Apr 14, 2009 at 5:45 PM, wei cheng <chengwei0@hotmail.com> wrote:
> Hi,
> I tried to calculate phonon dispersions of 8 atom Si, but without symmetry.
> I always get following errors using mrgddb. How can I do?
>
> read the input derivative database number     2
>  compare the current and input DDB information
>  chki8 : ERROR -
>   Comparing integers for variable  nkpt.
>   Value from input DDB is        36 and
>         from transfer DDB is        64.
>   Action : check your DDBs.
>
> My inputs are:
>
>    chkprim 0
>    ndtset   10
>
>   getwfk1   0            # Cancel default
>   kptopt1   1            # Automatic generation of k points, taking
>                          # into account the symmetry
>     nqpt1   0            # Cancel default
>   tolvrs1   1.0d-18      # SCF stopping criterion (modify default)
>   rfphon1   0            # Cancel default
>
>      nqpt   1            # One qpt for each dataset (only 0 or 1 allowed)
>
>      qpt2   0.0 0.0 0.0
>      qpt3  0.0 0.0 0.0
>      qpt4  0.0 0.0 0.5
>      qpt5  0.5 0.0 0.0
>      qpt6  0.0 0.5 0.0
>      qpt7  0.0 0.5 0.5
>      qpt8  0.5 0.0 0.5
>      qpt9  0.5 0.5 0.0
>      qpt10 0.5 0.5 0.5
>
>     iscf2   -3         # Need this non-self-consistent option for d/dk
>   kptopt2   2          # Modify default to use time-reversal symmetry
>   rfphon2   0          # Cancel default
>   rfelfd2   2          # Calculate d/dk wave function only
>   tolvrs2   0.0        # Cancel default for d/dk
>   tolwfr2   1.0d-22    # Use wave function residual criterion instead
>
>
>   getddk3   2          # d/dk wave functions from last dataset
>   kptopt3   2          # Modify default to use time-reversal symmetry
>   rfelfd3   3          # Electric-field perturbation response only
>
>    getwfk   1          # Use GS wave functions from dataset1
>    kptopt   3          # Need full k-point set for finite-Q response
>    rfphon   1          # Do phonon response
>   rfatpol   1 8        # Treat displacements of all atoms
>     rfdir   1 1 1      # Do all directions (symmetry will be used)
>    tolvrs   1.0d-8     # This default is active for sets 3-10
>
>     acell   3*10.25         # This is equivalent to   10.61 10.61 10.61
>     rprim   1.0  0.0  0.0   # In lessons 1 and 2, these primitive vectors
>             0.0  1.0  0.0   # (to be scaled by acell) were 1 0 0  0 1 0  0 0
> 1
>             0.0  0.0  1.0   # that is, the default.
>
>    ntypat   1         # There are two types of atom
>     znucl   14        # The keyword "znucl" refers to the atomic number of
> the
>     natom   8         # There are two atoms
>     typat   1 1 1 1 1 1 1 1        # The first is of type 1 (Al), the second
> is of type 2 (As).
>
>      xred   0.0  0.0  0.0
>             0.5  0.5  0.0
>             0.5  0.0  0.5
>             0.0  0.5  0.5
>             0.25 0.25 0.25
>             0.75 0.75 0.25
>             0.75 0.25 0.75
>             0.25 0.75 0.75
>
>     nband   18
>
>       ixc   1             # LDA Teter Pade parametrization
>
>      ecut   30.0           # Maximal kinetic energy cut-off, in Hartree
>
>     ngkpt   4  4  4
>   nshiftk   1              # Use one copy of grid only (default)
>    shiftk   0.0 0.0 0.0    # This gives the usual fcc Monkhorst-Pack grid
>
>      iscf   5          # Self-consistent calculation, using algorithm 5
>     nstep   25         # Maximal number of SCF cycles
>    diemac   12.0        # Although this is not mandatory, it is worth to
>
>
> ________________________________
> Windows Live™: Keep your life in sync. Check it out.



-- 
~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~
Dr. Matthieu Verstraete

European Theoretical Spectroscopy Facility (ETSF)
Dpto. Fisica de Materiales,
U. del Pais Vasco,
Centro Joxe Mari Korta, Av. de Tolosa, 72,   Phone: +34-943018393
E-20018 Donostia-San Sebastian, Spain        Fax  : +34-943018390

Mail : matthieu.jean.verstraete@gmail.com
http://www-users.york.ac.uk/~mjv500